data_P08 # _chem_comp.id P08 _chem_comp.name PIK-108 _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H24 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-24 _chem_comp.pdbx_modified_date 2014-09-05 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 364.438 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P08 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4A55 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal P08 CAN CAN C 0 1 N N N -37.018 -24.910 47.833 2.355 -2.409 -1.198 CAN P08 1 P08 CAL CAL C 0 1 N N N -37.626 -24.770 46.423 2.059 -3.717 -0.454 CAL P08 2 P08 OAQ OAQ O 0 1 N N N -37.165 -23.551 45.807 3.251 -4.172 0.191 OAQ P08 3 P08 CAM CAM C 0 1 N N N -37.459 -22.392 46.624 3.754 -3.279 1.188 CAM P08 4 P08 CAO CAO C 0 1 N N N -36.823 -22.524 48.019 4.137 -1.949 0.529 CAO P08 5 P08 NBA NBA N 0 1 N N N -37.326 -23.729 48.690 2.987 -1.472 -0.255 NBA P08 6 P08 CAU CAU C 0 1 N N N -36.952 -23.804 49.987 2.518 -0.192 -0.112 CAU P08 7 P08 CAJ CAJ C 0 1 N N N -36.264 -24.910 50.497 3.402 0.799 0.192 CAJ P08 8 P08 CAW CAW C 0 1 N N N -35.926 -24.977 51.842 2.939 2.121 0.343 CAW P08 9 P08 OAC OAC O 0 1 N N N -35.313 -25.970 52.271 3.703 3.033 0.615 OAC P08 10 P08 OAR OAR O 0 1 N N N -37.330 -22.773 50.824 1.209 0.037 -0.283 OAR P08 11 P08 CAY CAY C 0 1 Y N N -37.016 -22.813 52.176 0.670 1.269 -0.160 CAY P08 12 P08 CAX CAX C 0 1 Y N N -36.314 -23.923 52.672 1.493 2.360 0.158 CAX P08 13 P08 CAK CAK C 0 1 Y N N -36.002 -23.966 54.026 0.947 3.635 0.288 CAK P08 14 P08 CAS CAS C 0 1 Y N N -36.367 -22.933 54.876 -0.407 3.816 0.108 CAS P08 15 P08 CAA CAA C 0 1 N N N -36.039 -22.987 56.221 -1.005 5.193 0.247 CAA P08 16 P08 CAI CAI C 0 1 Y N N -37.051 -21.840 54.384 -1.222 2.738 -0.201 CAI P08 17 P08 CAV CAV C 0 1 Y N N -37.389 -21.748 53.041 -0.691 1.473 -0.344 CAV P08 18 P08 CAZ CAZ C 0 1 N N S -38.125 -20.592 52.700 -1.589 0.312 -0.686 CAZ P08 19 P08 CAB CAB C 0 1 N N N -39.492 -20.968 52.133 -1.630 0.128 -2.204 CAB P08 20 P08 NAP NAP N 0 1 N N N -37.483 -19.799 51.699 -2.941 0.578 -0.189 NAP P08 21 P08 CAT CAT C 0 1 Y N N -36.892 -18.690 52.010 -3.797 -0.484 0.111 CAT P08 22 P08 CAG CAG C 0 1 Y N N -37.575 -17.502 51.866 -5.080 -0.234 0.581 CAG P08 23 P08 CAE CAE C 0 1 Y N N -36.927 -16.313 52.161 -5.923 -1.286 0.877 CAE P08 24 P08 CAD CAD C 0 1 Y N N -35.611 -16.339 52.599 -5.492 -2.589 0.705 CAD P08 25 P08 CAF CAF C 0 1 Y N N -34.937 -17.546 52.740 -4.215 -2.842 0.237 CAF P08 26 P08 CAH CAH C 0 1 Y N N -35.584 -18.734 52.445 -3.369 -1.794 -0.066 CAH P08 27 P08 HAN1 HAN1 H 0 0 N N N -37.429 -25.812 48.310 3.032 -2.605 -2.030 HAN1 P08 28 P08 HAN2 HAN2 H 0 0 N N N -35.926 -25.008 47.742 1.426 -1.982 -1.573 HAN2 P08 29 P08 HAL1 HAL1 H 0 0 N N N -37.319 -25.628 45.807 1.285 -3.543 0.292 HAL1 P08 30 P08 HAL2 HAL2 H 0 0 N N N -38.723 -24.747 46.500 1.719 -4.471 -1.164 HAL2 P08 31 P08 HAM1 HAM1 H 0 0 N N N -37.060 -21.494 46.130 2.986 -3.104 1.941 HAM1 P08 32 P08 HAM2 HAM2 H 0 0 N N N -38.549 -22.296 46.734 4.633 -3.718 1.660 HAM2 P08 33 P08 HAO1 HAO1 H 0 0 N N N -35.730 -22.594 47.916 4.387 -1.217 1.296 HAO1 P08 34 P08 HAO2 HAO2 H 0 0 N N N -37.078 -21.639 48.621 4.993 -2.099 -0.129 HAO2 P08 35 P08 HAJ HAJ H 0 1 N N N -35.993 -25.721 49.837 4.450 0.572 0.318 HAJ P08 36 P08 HAK HAK H 0 1 N N N -35.467 -24.817 54.422 1.581 4.475 0.529 HAK P08 37 P08 HAA1 HAA1 H 0 0 N N N -35.053 -22.524 56.377 -0.993 5.694 -0.721 HAA1 P08 38 P08 HAA2 HAA2 H 0 0 N N N -36.796 -22.443 56.805 -2.033 5.109 0.600 HAA2 P08 39 P08 HAA3 HAA3 H 0 0 N N N -36.007 -24.037 56.549 -0.421 5.772 0.962 HAA3 P08 40 P08 HAI HAI H 0 1 N N N -37.328 -21.042 55.056 -2.282 2.892 -0.340 HAI P08 41 P08 HAZ HAZ H 0 1 N N N -38.287 -19.980 53.600 -1.203 -0.595 -0.220 HAZ P08 42 P08 HAB1 HAB1 H 0 0 N N N -40.047 -20.054 51.875 -0.623 -0.070 -2.573 HAB1 P08 43 P08 HAB2 HAB2 H 0 0 N N N -39.358 -21.583 51.231 -2.279 -0.712 -2.451 HAB2 P08 44 P08 HAB3 HAB3 H 0 0 N N N -40.056 -21.539 52.885 -2.015 1.035 -2.670 HAB3 P08 45 P08 HAP HAP H 0 1 N N N -36.790 -20.382 51.274 -3.243 1.492 -0.070 HAP P08 46 P08 HAG HAG H 0 1 N N N -38.601 -17.497 51.528 -5.417 0.784 0.716 HAG P08 47 P08 HAH HAH H 0 1 N N N -35.073 -19.679 52.554 -2.374 -1.992 -0.435 HAH P08 48 P08 HAE HAE H 0 1 N N N -37.444 -15.371 52.050 -6.920 -1.092 1.243 HAE P08 49 P08 HAD HAD H 0 1 N N N -35.106 -15.413 52.832 -6.153 -3.411 0.937 HAD P08 50 P08 HAF HAF H 0 1 N N N -33.912 -17.557 53.079 -3.882 -3.861 0.104 HAF P08 51 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal P08 CAN CAL SING N N 1 P08 CAN NBA SING N N 2 P08 CAL OAQ SING N N 3 P08 OAQ CAM SING N N 4 P08 CAM CAO SING N N 5 P08 CAO NBA SING N N 6 P08 NBA CAU SING N N 7 P08 CAU CAJ DOUB N N 8 P08 CAU OAR SING N N 9 P08 CAJ CAW SING N N 10 P08 CAW OAC DOUB N N 11 P08 CAW CAX SING N N 12 P08 OAR CAY SING N N 13 P08 CAY CAX SING Y N 14 P08 CAY CAV DOUB Y N 15 P08 CAX CAK DOUB Y N 16 P08 CAK CAS SING Y N 17 P08 CAS CAA SING N N 18 P08 CAS CAI DOUB Y N 19 P08 CAI CAV SING Y N 20 P08 CAV CAZ SING N N 21 P08 CAZ CAB SING N N 22 P08 CAZ NAP SING N N 23 P08 NAP CAT SING N N 24 P08 CAT CAG SING Y N 25 P08 CAT CAH DOUB Y N 26 P08 CAG CAE DOUB Y N 27 P08 CAE CAD SING Y N 28 P08 CAD CAF DOUB Y N 29 P08 CAF CAH SING Y N 30 P08 CAN HAN1 SING N N 31 P08 CAN HAN2 SING N N 32 P08 CAL HAL1 SING N N 33 P08 CAL HAL2 SING N N 34 P08 CAM HAM1 SING N N 35 P08 CAM HAM2 SING N N 36 P08 CAO HAO1 SING N N 37 P08 CAO HAO2 SING N N 38 P08 CAJ HAJ SING N N 39 P08 CAK HAK SING N N 40 P08 CAA HAA1 SING N N 41 P08 CAA HAA2 SING N N 42 P08 CAA HAA3 SING N N 43 P08 CAI HAI SING N N 44 P08 CAZ HAZ SING N N 45 P08 CAB HAB1 SING N N 46 P08 CAB HAB2 SING N N 47 P08 CAB HAB3 SING N N 48 P08 NAP HAP SING N N 49 P08 CAG HAG SING N N 50 P08 CAH HAH SING N N 51 P08 CAE HAE SING N N 52 P08 CAD HAD SING N N 53 P08 CAF HAF SING N N 54 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor P08 SMILES ACDLabs 12.01 "O=C1C=C(Oc2c1cc(cc2C(Nc3ccccc3)C)C)N4CCOCC4" P08 InChI InChI 1.03 "InChI=1S/C22H24N2O3/c1-15-12-18(16(2)23-17-6-4-3-5-7-17)22-19(13-15)20(25)14-21(27-22)24-8-10-26-11-9-24/h3-7,12-14,16,23H,8-11H2,1-2H3/t16-/m0/s1" P08 InChIKey InChI 1.03 VRCXIJAYLCUSHC-INIZCTEOSA-N P08 SMILES_CANONICAL CACTVS 3.385 "C[C@H](Nc1ccccc1)c2cc(C)cc3C(=O)C=C(Oc23)N4CCOCC4" P08 SMILES CACTVS 3.385 "C[CH](Nc1ccccc1)c2cc(C)cc3C(=O)C=C(Oc23)N4CCOCC4" P08 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc2c(c(c1)[C@H](C)Nc3ccccc3)OC(=CC2=O)N4CCOCC4" P08 SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc2c(c(c1)C(C)Nc3ccccc3)OC(=CC2=O)N4CCOCC4" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier P08 "SYSTEMATIC NAME" ACDLabs 12.01 "6-methyl-2-(morpholin-4-yl)-8-[(1S)-1-(phenylamino)ethyl]-4H-chromen-4-one" P08 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-methyl-2-morpholin-4-yl-8-[(1S)-1-phenylazanylethyl]chromen-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P08 "Create component" 2011-10-24 EBI P08 "Modify descriptor" 2014-09-05 RCSB #